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Issues
7 May 2009
ISSN 0021-9606
EISSN 1089-7690
In this Issue
COMMUNICATIONS
The work-Hamiltonian connection and the usefulness of the Jarzynski equality for free energy calculations
J. Chem. Phys. 130, 171102 (2009)
https://doi.org/10.1063/1.3132747
ARTICLES
Theoretical Methods and Algorithms
General treatment of paramagnetic relaxation enhancement associated with translational diffusion
J. Chem. Phys. 130, 174104 (2009)
https://doi.org/10.1063/1.3119635
TIGER2: An improved algorithm for temperature intervals with global exchange of replicas
J. Chem. Phys. 130, 174106 (2009)
https://doi.org/10.1063/1.3129342
Nonadiabatic dynamics at metal surfaces: Independent-electron surface hopping
J. Chem. Phys. 130, 174107 (2009)
https://doi.org/10.1063/1.3125436
Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry
Infrared spectra of : Infrared triggered reaction and Ar-induced reactive inhibition
J. Chem. Phys. 130, 174302 (2009)
https://doi.org/10.1063/1.3125960
Infrared absorption of gaseous -ClCOOH and -ClCOOH recorded with a step-scan Fourier-transform spectrometer
J. Chem. Phys. 130, 174304 (2009)
https://doi.org/10.1063/1.3122722
NO chemisorption dynamics on thick FePc and ttbu-FePc films
J. Chem. Phys. 130, 174305 (2009)
https://doi.org/10.1063/1.3085808
Assignment of photoelectron spectra of with
J. Chem. Phys. 130, 174308 (2009)
https://doi.org/10.1063/1.3126776
Kinetic nucleation model for free expanding water condensation plume simulations
J. Chem. Phys. 130, 174309 (2009)
https://doi.org/10.1063/1.3129804
A combining rule calculation of the ground state van der Waals potentials of the mercury rare-gas complexes
J. Chem. Phys. 130, 174310 (2009)
https://doi.org/10.1063/1.3126779
Quantum mechanical study of vibrational energy transfer in collisions: Influence of symmetry
J. Chem. Phys. 130, 174311 (2009)
https://doi.org/10.1063/1.3126247
Two- and three-photon absorption of organic ionic pyrylium based materials
J. Chem. Phys. 130, 174312 (2009)
https://doi.org/10.1063/1.3123742
as a trap for noble gases-3: Multiple trapping of neon, argon, and krypton in
J. Chem. Phys. 130, 174313 (2009)
https://doi.org/10.1063/1.3126777
Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation
Energetic recoils in simulated using five different potentials
J. Chem. Phys. 130, 174502 (2009)
https://doi.org/10.1063/1.3125967
The structure of liquid carbon dioxide and carbon disulfide
J. Chem. Phys. 130, 174503 (2009)
https://doi.org/10.1063/1.3116106
The short range anion-H interaction is the driving force for crystal formation of ions in water
J. Chem. Phys. 130, 174505 (2009)
https://doi.org/10.1063/1.3124184
Nuclear magnetic resonance signal dynamics of liquids in the presence of distant dipolar fields, revisited
J. Chem. Phys. 130, 174506 (2009)
https://doi.org/10.1063/1.3116107
Nonequilibrium molecular dynamics simulations of vibrational energy relaxation of HOD in
J. Chem. Phys. 130, 174507 (2009)
https://doi.org/10.1063/1.3126781
Surfaces, Interfaces, and Materials
Density-functional studies of plasmons in small metal clusters
J. Chem. Phys. 130, 174701 (2009)
https://doi.org/10.1063/1.3119310
Structures of metal nanoparticles adsorbed on MgO(001). I. Ag and Au
Riccardo Ferrando; Giulia Rossi; Andrea C. Levi; Zdenka Kuntová; Florin Nita; Andrei Jelea; Christine Mottet; Giovanni Barcaro; Alessandro Fortunelli; Jacek Goniakowski
J. Chem. Phys. 130, 174702 (2009)
https://doi.org/10.1063/1.3077300
Structures of metal nanoparticles adsorbed on MgO(001). II. Pt and Pd
Jacek Goniakowski; Andrei Jelea; Christine Mottet; Giovanni Barcaro; Alessandro Fortunelli; Zdenka Kuntová; Florin Nita; Andrea C. Levi; Giulia Rossi; Riccardo Ferrando
J. Chem. Phys. 130, 174703 (2009)
https://doi.org/10.1063/1.3121307
Optimizing the switching function for nonequilibrium free-energy calculations: An on-the-fly approach
J. Chem. Phys. 130, 174705 (2009)
https://doi.org/10.1063/1.3126602
Quantum coherence and electric field control of the photodetached electron on elastic surface
J. Chem. Phys. 130, 174706 (2009)
https://doi.org/10.1063/1.3126914
Melting properties of a simple tight-binding model of transition metals. I. The region of half-filled -band
J. Chem. Phys. 130, 174707 (2009)
https://doi.org/10.1063/1.3126683
General trend for adsorbate-induced segregation of subsurface metal atoms in bimetallic surfaces
J. Chem. Phys. 130, 174709 (2009)
https://doi.org/10.1063/1.3125926
Point defects in and investigated by the periodic electrostatic embedded cluster method
J. Chem. Phys. 130, 174710 (2009)
https://doi.org/10.1063/1.3123527
Microstructural effects on electrical conductivity relaxation in nanoscale ceria thin films
J. Chem. Phys. 130, 174711 (2009)
https://doi.org/10.1063/1.3126092
Interfacial electronic states of tetracene deposited on Si(111)
Dandan Guan; Hongying Mao; Meiliang Chen; Weidong Dou; Fei Song; Hanjie Zhang; Haiyang Li; Pimo He; Hongzheng Chen; Shining Bao
J. Chem. Phys. 130, 174712 (2009)
https://doi.org/10.1063/1.3125936
Bimolecular reaction rates from ring polymer molecular dynamics
J. Chem. Phys. 130, 174713 (2009)
https://doi.org/10.1063/1.3127145
Fractional statistics description applied to adsorption of alkane binary mixtures in zeolites
J. Chem. Phys. 130, 174715 (2009)
https://doi.org/10.1063/1.3124163
Model Hamiltonian for the interaction of NO with the Au(111) surface
J. Chem. Phys. 130, 174716 (2009)
https://doi.org/10.1063/1.3122989
Morphological transitions in polymer monolayers under compression
J. Chem. Phys. 130, 174718 (2009)
https://doi.org/10.1063/1.3115447
Polymers and Complex Systems
Continuum description of the interfacial layer of nematic liquid crystals in contact with solid surfaces
J. Chem. Phys. 130, 174902 (2009)
https://doi.org/10.1063/1.3126657
Comparison of structure and transport properties of concentrated hard and soft sphere fluids
J. Chem. Phys. 130, 174903 (2009)
https://doi.org/10.1063/1.3124182
LETTERS TO THE EDITOR
Notes
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.